Record Information |
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Version | 2.0 |
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Creation Date | 2014-09-11 05:18:17 UTC |
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Update Date | 2014-12-24 20:26:57 UTC |
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Accession Number | T3D4830 |
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Identification |
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Common Name | Glycoluril |
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Class | Small Molecule |
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Description | Glycoluril is a nitrogenous substance obtained by the reduction of allantoin. Glycoluril can be used to make Cucurbiturils. Cucurbiturils are macrocyclic molecules made of glycoluril (=C4H2N4O2=) monomers linked by methylene bridges. They have been used by chemists for various applications, including drug delivery, asymmetric synthesis, molecular switching, and dye tuning. |
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Compound Type | - Amide
- Amine
- Dye
- Industrial/Workplace Toxin
- Organic Compound
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C4H6N4O2 |
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Average Molecular Mass | 142.116 g/mol |
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Monoisotopic Mass | 142.049 g/mol |
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CAS Registry Number | 496-46-8 |
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IUPAC Name | (3as,6as)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione |
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Traditional Name | glycoluril |
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SMILES | [H][C@@]12NC(O)=N[C@]1([H])N=C(O)N2 |
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InChI Identifier | InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+ |
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InChI Key | InChIKey=VPVSTMAPERLKKM-XIXRPRMCNA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolines |
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Sub Class | Imidazolines |
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Direct Parent | Imidazolines |
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Alternative Parents | |
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Substituents | - 2-imidazoline
- Isourea
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-7ffe9a85e889bee5c036 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-1900000000-eb6c20b484814849d102 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-3900000000-142bb470011557336a66 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-ff7f3dcdf9d02d9802dc | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-7900000000-d11e297bd4e04a4d116f | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-912d224b71c9ba1926f0 | 2016-08-03 | View Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Glycoluril can be used to make Cucurbiturils. They have been used by chemists for various applications, including drug delivery, asymmetric synthesis, molecular switching, and dye tuning. |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB03533 |
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HMDB ID | Not Available |
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PubChem Compound ID | 62347 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 56138 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | 42946 |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Ludwig Rottmaier, Rudolf Merten, “Glycoluril salts and a process for the preparation thereof.” U.S. Patent US4433144, issued December, 1972. |
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MSDS | Not Available |
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General References | Not Available |
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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